{[2-(cyclopentyloxy)phenyl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 684148
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N(Cc1c(OC2CCCC2)cccc1)(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C21H28N2O2/c1-23(20(16-24-2)19-12-7-8-14-22-19)15-17-9-3-6-13-21(17)25-18-10-4-5-11-18/h3,6-9,12-14,18,20H,4-5,10-11,15-16H2,1-2H3
• InChIKey: UHRRQQMKQPRIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentyloxy)phenyl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: {[2-(cyclopentyloxy)phenyl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[2-(cyclopentyloxy)benzyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9221585
• LogD (pH = 7.4): 3.8242915
• Log P: 3.8649266
• 摩尔折射率: 100.1994 cm^3
• 极化性: 39.61376 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.0
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8